30
c1
C        3.749883000      0.891047000     -0.124285000
H        2.681750000      1.072129000     -0.234405000
C        4.675769000      1.611256000     -0.819649000
H        4.362837000      2.404947000     -1.497473000
C        4.129155000     -0.204371000      0.744736000
C        6.046130000      1.306979000     -0.687403000
H        6.787236000      1.820844000     -1.292114000
C        6.409065000      0.334758000      0.218479000
C        7.798917000     -0.117421000      0.365341000
C        8.875095000      0.362863000     -0.380142000
H        8.732612000      1.163786000     -1.100030000
C       10.131736000     -0.195563000     -0.203322000
H       10.974572000      0.170124000     -0.785802000
C       10.304229000     -1.222781000      0.719302000
H       11.273570000     -1.685640000      0.883601000
C        9.204294000     -1.647794000      1.444805000
H        9.273864000     -2.419850000      2.209094000
N        5.495717000     -0.329135000      0.993829000
N        7.991575000     -1.111546000      1.264067000
O        3.301898000     -0.985883000      1.228373000
Pd       6.360016000     -1.495599000      2.457104000
Br       4.549349000     -1.588268000      4.182607000
Cs       3.703987000     -4.110639000      1.542282000
C        7.384497000     -3.885530000      3.578154000
O        7.506184000     -2.607511000      3.740900000
O        6.647836000     -4.437797000      2.757274000
C        8.293837000     -4.688697000      4.481062000
H        8.005082000     -5.744558000      4.483272000
H        9.327553000     -4.610943000      4.116493000
H        8.281500000     -4.297688000      5.504795000
43
c2
C        4.941214000     -1.405782000      0.029727000
H        5.606051000     -2.267038000      0.002249000
C        5.414945000     -0.131472000      0.110356000
H        6.486328000      0.061067000      0.151090000
C        3.525894000     -1.698169000     -0.025512000
C        4.509585000      0.947016000      0.137544000
H        4.871831000      1.968263000      0.197503000
C        3.161805000      0.672917000      0.086694000
C        2.163831000      1.746382000      0.089196000
C        2.463305000      3.108338000      0.105887000
H        3.495828000      3.444182000      0.131648000
C        1.434579000      4.036361000      0.080447000
H        1.664050000      5.099540000      0.093138000
C        0.115595000      3.597794000      0.029996000
H       -0.717956000      4.293855000     -0.000812000
C       -0.126139000      2.235715000      0.016776000
H       -1.131449000      1.826174000     -0.035844000
C       -1.922061000     -0.287262000      1.278552000
N        2.664609000     -0.603822000      0.016523000
N        0.872456000      1.343332000      0.052938000
O        3.105811000     -2.862181000     -0.106433000
Pd       0.592704000     -0.690341000      0.058833000
C       -2.099292000     -3.256098000     -1.002753000
C       -0.948202000     -3.261734000      1.136919000
C        0.262784000     -2.993717000      0.446445000
C        0.274196000     -2.884911000     -0.959595000
H       -3.033550000     -3.368203000     -1.552136000
H        1.220533000     -3.079973000      0.962295000
H        1.237735000     -2.834278000     -1.463144000
C       -2.108754000     -3.390848000      0.395909000
H       -3.048492000     -3.605168000      0.907721000
C       -0.925125000     -2.999231000     -1.683115000
H       -0.916745000     -2.918350000     -2.768446000
C       -0.938828000     -3.443770000      2.620790000
H       -1.932089000     -3.265864000      3.052351000
H       -0.640075000     -4.468282000      2.888566000
H       -0.228935000     -2.759987000      3.101425000
O       -1.422296000     -0.450634000      0.087330000
O       -1.271747000     -0.211109000      2.317593000
C       -3.427633000     -0.162627000      1.287836000
H       -3.836212000     -0.760946000      2.111467000
H       -3.701435000      0.884382000      1.476022000
H       -3.877968000     -0.480705000      0.342098000
43
TS c2-c3
C        4.781773000     -1.390978000     -0.468055000
H        5.351392000     -2.310604000     -0.575382000
C        5.379593000     -0.158386000     -0.446080000
H        6.461138000     -0.075413000     -0.536833000
C        3.366823000     -1.502142000     -0.347936000
C        4.604034000      1.004163000     -0.308178000
H        5.074202000      1.982818000     -0.287927000
C        3.236941000      0.869051000     -0.198169000
C        2.316007000      2.006439000     -0.061290000
C        2.717898000      3.338557000     -0.024761000
H        3.770490000      3.599030000     -0.093157000
C        1.758768000      4.334173000      0.100580000
H        2.062241000      5.378179000      0.131663000
C        0.415173000      3.987471000      0.181368000
H       -0.362890000      4.739837000      0.277150000
C        0.076950000      2.643478000      0.138858000
H       -0.955139000      2.301604000      0.189538000
C       -1.873659000      0.011492000      1.366932000
N        2.638429000     -0.359442000     -0.216044000
N        1.002482000      1.687500000      0.023699000
O        2.786226000     -2.637309000     -0.364607000
Pd       0.609728000     -0.357786000      0.001196000
C       -1.629596000     -3.695550000     -1.111790000
C       -1.245240000     -3.913243000      1.271377000
C       -0.167488000     -3.029132000      1.204619000
C        0.179913000     -2.459606000     -0.043299000
H       -2.193399000     -3.966222000     -2.003395000
H        1.470044000     -2.454039000     -0.225008000
C       -1.976643000     -4.231335000      0.129841000
H       -2.817873000     -4.919760000      0.206198000
C       -0.556701000     -2.820261000     -1.189171000
H       -0.270181000     -2.401468000     -2.155597000
O       -1.424427000     -0.135868000      0.158328000
O       -1.187098000      0.117582000      2.383192000
C       -3.385148000      0.039184000      1.430678000
H       -3.727316000      0.292432000      2.439064000
H       -3.792300000      0.760478000      0.711486000
H       -3.780761000     -0.947635000      1.154974000
C        0.604026000     -2.676997000      2.436599000
H        0.218854000     -1.738515000      2.861282000
H        0.526068000     -3.458751000      3.203361000
H        1.666403000     -2.517194000      2.202823000
H       -1.514801000     -4.359633000      2.229618000
43
c3
C        4.829365000     -1.401891000      0.268882000
H        5.452797000     -2.291531000      0.250509000
C        5.335738000     -0.141215000      0.477363000
H        6.401957000      0.003653000      0.636116000
C        3.448290000     -1.541459000      0.067057000
C        4.474516000      0.958079000      0.472519000
H        4.873506000      1.957472000      0.613231000
C        3.121606000      0.756119000      0.271698000
C        2.163515000      1.876064000      0.211187000
C        2.514372000      3.204218000      0.448688000
H        3.529937000      3.476179000      0.721780000
C        1.542611000      4.189910000      0.339824000
H        1.802587000      5.229663000      0.526135000
C        0.244148000      3.837369000     -0.007190000
H       -0.540221000      4.582538000     -0.109323000
C       -0.037600000      2.495525000     -0.217779000
H       -1.035035000      2.148609000     -0.485379000
C       -2.204485000     -0.092115000      0.618977000
N        2.608328000     -0.498657000      0.084194000
N        0.895060000      1.547898000     -0.105940000
O        2.985067000     -2.760655000     -0.154246000
Pd       0.499205000     -0.557663000     -0.131033000
C        0.141905000     -3.286408000      1.118641000
C       -0.379556000     -3.149147000     -1.243246000
C       -0.720378000     -5.226854000     -0.075359000
6       -0.263889000     -4.628662000      1.092302000
H       -0.432227000     -2.570909000     -2.167462000
H       -1.027327000     -6.272149000     -0.069301000
C        0.082305000     -2.534960000     -0.069387000
H        2.001802000     -2.728507000     -0.245941000
C       -0.773747000     -4.484686000     -1.253812000
H       -1.124443000     -4.942520000     -2.178700000
O       -1.512884000     -0.315282000     -0.455974000
O       -1.764903000     -0.059846000      1.766842000
C       -3.665962000      0.182736000      0.328766000
H       -4.253894000      0.168542000      1.252094000
H       -3.766980000      1.173789000     -0.135028000
H       -4.073522000     -0.546682000     -0.380758000
C        0.653025000     -2.713074000      2.409588000
H       -0.153359000     -2.618241000      3.150480000
H        1.421732000     -3.361533000      2.854471000
H        1.082456000     -1.713184000      2.267980000
H       -0.213910000     -5.208983000      2.016265000
37
c4
C        3.794545000      0.798817000      0.169403000
H        2.717991000      0.964033000      0.180756000
C        4.651765000      1.695208000     -0.401882000
H        4.272221000      2.611951000     -0.853670000
C        4.271858000     -0.436864000      0.751972000
C        6.033945000      1.428045000     -0.424559000
H        6.717826000      2.122043000     -0.902996000
C        6.478079000      0.276974000      0.199742000
C        7.909035000     -0.093878000      0.185773000
C        8.858725000      0.570255000     -0.593792000
H        8.569069000      1.419129000     -1.206061000
C       10.174148000      0.136362000     -0.601950000
H       10.914311000      0.651750000     -1.210314000
C       10.529003000     -0.966814000      0.165998000
H       11.545687000     -1.349955000      0.183833000
C        9.547511000     -1.580252000      0.924646000
H        9.778791000     -2.441034000      1.549548000
C        8.046321000     -2.966362000      3.287167000
C        8.818567000     -2.350613000      4.277271000
C        9.824551000     -3.051785000      4.937515000
C       10.060809000     -4.386287000      4.617102000
C        9.289174000     -5.018840000      3.640569000
C        8.284253000     -4.314231000      2.987216000
N        5.649123000     -0.598133000      0.827235000
N        8.274405000     -1.157756000      0.940692000
O        3.494342000     -1.318390000      1.155640000
Pd       6.759944000     -1.908637000      2.200030000
C       11.143778000     -5.169141000      5.275284000
F       12.112125000     -5.514280000      4.405114000
F       11.738944000     -4.504510000      6.272698000
F       10.687899000     -6.324953000      5.790149000
H        7.684905000     -4.823398000      2.229956000
H        9.476016000     -6.065510000      3.397129000
H       10.421445000     -2.557287000      5.701741000
H        8.641011000     -1.306762000      4.540027000
Br       5.104368000     -2.605061000      3.946856000
Cs       4.038569000     -4.327276000      0.821609000
50
c5
C        4.999303000     -1.389108000      0.265638000
H        5.663399000     -2.249403000      0.331229000
C        5.475933000     -0.110791000      0.253363000
H        6.547209000      0.081764000      0.309740000
C        3.583108000     -1.667603000      0.197837000
C        4.578599000      0.970001000      0.170865000
H        4.953671000      1.988093000      0.174400000
C        3.226878000      0.690187000      0.096522000
C        2.233919000      1.779526000      0.019541000
C        2.595319000      3.127381000     -0.039541000
H        3.642665000      3.412037000     -0.045726000
C        1.620866000      4.108962000     -0.095220000
H        1.905907000      5.157755000     -0.140322000
C        0.283079000      3.733820000     -0.091832000
H       -0.519226000      4.465434000     -0.133134000
C       -0.019835000      2.385380000     -0.038679000
H       -1.053175000      2.049318000     -0.037090000
C       -1.414718000     -0.353227000      0.009606000
C       -2.114671000     -0.198200000     -1.191322000
C       -3.482444000      0.051223000     -1.177743000
C       -4.160737000      0.148708000      0.037970000
C       -3.467541000      0.026985000      1.239384000
C       -2.095770000     -0.215267000      1.221022000
N        2.730994000     -0.576167000      0.100232000
N        0.922804000      1.430085000      0.014168000
O        3.143326000     -2.831927000      0.223846000
Pd       0.555462000     -0.644868000      0.016632000
C       -5.622706000      0.438190000      0.005931000
F       -6.198545000      0.359089000      1.211309000
F       -5.876666000      1.672348000     -0.467105000
F       -6.283337000     -0.408732000     -0.802413000
H       -1.564521000     -0.315406000      2.168966000
H       -3.992055000      0.116771000      2.188886000
H       -4.027924000      0.169547000     -2.114506000
H       -1.597559000     -0.276788000     -2.148162000
C       -1.918715000     -3.454654000     -1.384488000
C       -1.084387000     -3.247266000      0.884183000
C        0.194203000     -2.933620000      0.354439000
C        0.393830000     -2.891819000     -1.040322000
H       -2.753917000     -3.665154000     -2.051712000
H        1.077000000     -2.944938000      0.997887000
H        1.411936000     -2.786528000     -1.411595000
C       -2.120339000     -3.506785000      0.002227000
H       -3.108727000     -3.748357000      0.396026000
C       -0.678176000     -3.138505000     -1.911139000
H       -0.524435000     -3.110321000     -2.988389000
C       -1.274170000     -3.332130000      2.364542000
H       -2.325764000     -3.191579000      2.645717000
H       -0.958803000     -4.315150000      2.744712000
H       -0.671062000     -2.579604000      2.889727000
50
TS c5-c6
C        4.975471000     -1.269597000      0.471093000
H        5.607837000     -2.148250000      0.573611000
C        5.484116000      0.004687000      0.519285000
H        6.552465000      0.157588000      0.664594000
C        3.577416000     -1.462623000      0.283285000
C        4.638778000      1.117774000      0.387034000
H        5.044398000      2.123815000      0.433073000
C        3.288235000      0.886980000      0.205977000
C        2.288935000      1.965671000      0.071952000
C        2.629508000      3.316532000      0.056638000
H        3.668946000      3.621597000      0.139115000
C        1.634601000      4.275383000     -0.066926000
H        1.895471000      5.331332000     -0.079983000
C        0.310656000      3.869795000     -0.172990000
H       -0.500064000      4.586455000     -0.272265000
C        0.034398000      2.511548000     -0.152748000
H       -0.986448000      2.142136000     -0.232331000
C       -1.322411000     -0.445911000     -0.173129000
C       -2.025356000     -0.608739000     -1.376470000
C       -3.402634000     -0.423076000     -1.434559000
C       -4.108579000     -0.078208000     -0.281743000
C       -3.433750000      0.078217000      0.926611000
C       -2.053543000     -0.101095000      0.972973000
N        2.785276000     -0.370121000      0.150938000
N        0.990497000      1.582592000     -0.033321000
O        3.054335000     -2.629808000      0.237312000
Pd       0.680522000     -0.520701000     -0.057044000
C       -5.591392000      0.048291000     -0.353255000
F       -6.106791000      0.704996000      0.694570000
F       -5.991632000      0.696702000     -1.459369000
F       -6.198730000     -1.153549000     -0.389246000
H       -1.540848000      0.048645000      1.925662000
H       -3.982539000      0.345824000      1.828248000
H       -3.931540000     -0.545606000     -2.379984000
H       -1.495099000     -0.878177000     -2.290863000
C       -0.235224000     -3.291433000      0.910488000
C        0.163598000     -3.119814000     -1.477321000
C       -1.439969000     -4.699231000     -0.651596000
H        0.703310000     -2.667674000     -2.312172000
H       -2.175094000     -5.483515000     -0.830276000
C        0.438133000     -2.669401000     -0.167881000
H        1.732680000     -2.527072000      0.049241000
C       -0.766257000     -4.117987000     -1.727573000
H       -0.968070000     -4.449408000     -2.745296000
C       -1.166061000     -4.300011000      0.653489000
H       -1.683470000     -4.779237000      1.486208000
C        0.040179000     -2.870751000      2.320606000
H       -0.007958000     -3.721056000      3.014202000
H        1.029384000     -2.401058000      2.411153000
H       -0.700854000     -2.134613000      2.667517000
50
c6
C        4.838642000     -1.383698000      0.402776000
H        5.457686000     -2.274518000      0.464677000
C        5.349620000     -0.111250000      0.522060000
H        6.413941000      0.038525000      0.690260000
C        3.458812000     -1.521360000      0.194779000
C        4.498092000      0.991398000      0.425571000
H        4.902018000      1.993902000      0.523379000
C        3.145670000      0.778888000      0.213559000
C        2.183802000      1.894931000      0.092159000
C        2.585242000      3.230545000      0.097089000
H        3.634664000      3.496033000      0.184250000
C        1.631481000      4.231483000     -0.018595000
H        1.935830000      5.275777000     -0.016732000
C        0.292874000      3.882135000     -0.137047000
H       -0.487529000      4.632723000     -0.230227000
C       -0.035719000      2.534627000     -0.139807000
H       -1.071084000      2.207559000     -0.231181000
C       -1.565471000     -0.372844000     -0.215609000
C       -2.230373000     -0.366905000     -1.453331000
C       -3.579159000     -0.044673000     -1.545272000
C       -4.302073000      0.265558000     -0.392019000
C       -3.670877000      0.250427000      0.848174000
C       -2.316917000     -0.068355000      0.929312000
N        2.633383000     -0.476386000      0.108547000
N        0.879663000      1.565968000     -0.030344000
O        2.969213000     -2.749991000      0.080108000
Pd       0.423755000     -0.563133000     -0.085575000
C       -5.743739000      0.611873000     -0.534226000
F       -6.329986000      0.899957000      0.634331000
F       -5.926746000      1.677509000     -1.335991000
F       -6.450887000     -0.388749000     -1.090227000
H       -1.840522000     -0.059378000      1.911254000
H       -4.231495000      0.490096000      1.750141000
H       -4.076208000     -0.032946000     -2.516204000
H       -1.687378000     -0.608428000     -2.368489000
C       -0.084795000     -3.348061000      0.994793000
C       -0.157047000     -3.190721000     -1.414056000
C       -0.486402000     -5.331055000     -0.359846000
C       -0.328723000     -4.721488000      0.881870000
H       -0.089014000     -2.603451000     -2.332430000
H       -0.674952000     -6.402322000     -0.422395000
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C    -4.355401000000     -0.312180000000     -3.117077000000
H    -4.707092000000     -0.193418000000     -0.991706000000
H    -3.912083000000      1.229025000000     -1.676892000000
C    -3.334103000000      0.122220000000     -4.158606000000
H    -1.203718000000     -0.065829000000     -4.533417000000
H    -1.960090000000     -1.511969000000     -3.853852000000
H    -5.348992000000      0.095170000000     -3.352513000000
H    -4.451839000000     -1.411400000000     -3.135037000000
H    -3.299375000000      1.225320000000     -4.193200000000
H    -3.634939000000     -0.216471000000     -5.160421000000
C    -0.322254000000     -4.847060000000      1.279474000000
C     0.131242000000     -3.974396000000      2.264729000000
C     0.355556000000     -2.618342000000      2.000370000000
C     0.088331000000     -2.133143000000      0.705425000000
C    -0.337283000000     -3.022746000000     -0.292201000000
C    -0.540750000000     -4.374724000000     -0.010804000000
H    -0.492435000000     -5.896141000000      1.517498000000
H     0.323519000000     -4.349650000000      3.272096000000
H     1.909620000000     -2.535413000000     -0.033693000000
H    -0.529893000000     -2.655141000000     -1.302714000000
H    -0.877978000000     -5.049118000000     -0.797153000000
C     0.918032000000     -1.751735000000      3.090829000000
H     2.006005000000     -1.897348000000      3.184842000000
H     0.750340000000     -0.683301000000      2.897483000000
H     0.481243000000     -2.001485000000      4.068281000000
C    -2.593148000000      4.184997000000     -2.427074000000
H    -1.566558000000      4.099891000000     -2.811034000000
H    -2.838283000000      3.248583000000     -1.898285000000
H    -3.291605000000      4.256010000000     -3.272281000000
C    -2.784889000000      5.368522000000     -1.457203000000
O    -3.970931000000      5.689680000000     -1.226592000000
O    -1.743244000000      5.881465000000     -0.968361000000
2
CsBr
Cs      -1.346659000      1.004902000      0.000000000
Br       2.335875000      1.004902000      0.000000000
15
Toluene
C        0.706323000      1.774603000     -0.004066000
C        2.098196000      1.777070000      0.010903000
C        2.815236000      2.977099000      0.015815000
C        2.098690000      4.177417000      0.011991000
C        0.706806000      4.180450000     -0.002971000
C        0.004305000      2.977678000     -0.011407000
H        0.166822000      0.828004000     -0.005587000
H        2.643749000      0.832120000      0.020433000
H        2.644624000      5.122136000      0.022410000
H        0.167693000      5.127271000     -0.003602000
H       -1.084754000      2.977907000     -0.019720000
C        4.314204000      2.976742000     -0.000166000
H        4.701703000      2.975853000     -1.029489000
H        4.723759000      3.866008000      0.495890000
H        4.723325000      2.087997000      0.497191000
8
CsOAc
C     2.429827000000      1.097259000000      0.099287000000
H     2.024627000000      1.085613000000     -0.923380000000
H     2.124017000000      0.162843000000      0.586493000000
H     1.971396000000      1.950236000000      0.616475000000
O     4.622223000000      0.170696000000      0.077046000000
C     3.959218000000      1.236589000000      0.037208000000
O     4.401283000000      2.406754000000     -0.082352000000
Cs    7.389411000000      1.609363000000      0.115701000000


